Mrv1652306131721582D          

 35 37  0  0  0  0            999 V2000
    1.8234   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8234   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -1.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -1.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481    2.2716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    2.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    2.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    1.6042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -1.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -2.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.0458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6866   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7491    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 15 23  1  0  0  0  0
 18 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  3  0  0  0  0
  3 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05607

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.FC1=C(C=C(CN2CCC(CC2)NC2=C3C=C(Cl)SC3=NC=N2)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN5S.C4H4O4/c20-17-8-15-18(23-11-24-19(15)27-17)25-14-3-5-26(6-4-14)10-12-1-2-16(21)13(7-12)9-22;5-3(6)1-2-4(7)8/h1-2,7-8,11,14H,3-6,10H2,(H,23,24,25);1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
RPYIKXHIQXRXEM-WLHGVMLRSA-N

> <FORMULA>
C23H21ClFN5O4S

> <MOLECULAR_WEIGHT>
517.96

> <EXACT_MASS>
517.0986812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92474554895688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; 5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.8805759816666656

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.387896098973588

> <JCHEM_PKA_STRONGEST_BASIC>
7.343503677141861

> <JCHEM_POLAR_SURFACE_AREA>
64.84

> <JCHEM_REFRACTIVITY>
106.48870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[4-({6-chlorothieno[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]methyl}-2-fluorobenzonitrile; fumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05607

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PRX-08066

> <SYNONYMS>
5-((4-(6-CHLOROTHIENO(2,3-D)PYRIMIDINE-4-YLAMINO)PIPERIDIN-1-YL)METHYL)-2-FLUOROBENZONITRILE MONOFUMURATE; 5-((4-(6-chlorothieno[2,3-d]pyrimidine-4-ylamino)piperidin-1-yl)methyl)-2-fluorobenzonitrile monofumurate

$$$$